8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-amine

• ChemBase ID: 40780
• Molecular Formular: C7H4ClF3N4
• Molecular Mass: 236.5816696
• Monoisotopic Mass: 236.00765849
• SMILES: n12c(nnc2N)c(cc(c1)C(F)(F)F)Cl
• Canonical SMILES: Clc1cc(cn2c1nnc2N)C(F)(F)F
• InChI: InChI=1S/C7H4ClF3N4/c8-4-1-3(7(9,10)11)2-15-5(4)13-14-6(15)12/h1-2H,(H2,12,14)
• InChIKey: JHQIYEMMSHATPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-amine
• IUPAC Traditional name: 8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-amine
• Synonyms: 3-Amino-8-chloro-6-(trifluoromethyl)[1,2,4]triazolo[4,3-a]pyridine; 8-chloro-6-(trifluoromethyl)[1,2,4]triazolo[4,3-a]pyridin-3-amine; 8-Chloro-6-(trifluoromethyl)[1,2,4]triazolo-[4,3-a]pyridin-3-amine

Database IDs

• CAS Number: 338773-34-5
• MDL Number: MFCD00974657
• PubChem SID: 162045543
• PubChem CID: 1470926

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1356289
• LogD (pH = 7.4): 1.1363063
• Log P: 1.136315
• Molar Refractivity: 51.1048 cm^3
• Polarizability: 16.988903 Å^3
• Polar Surface Area: 56.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 273 - 275 °C; 273-275°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%